REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mcy_1_C DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.667 175.800 -0.222 0.000 0.967 1 F CA 0.000 57.877 58.000 -0.204 0.000 1.383 1 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 2 A N 3.371 125.505 122.820 -1.144 0.000 2.612 2 A HA 0.853 5.173 4.320 0.000 0.000 0.293 2 A C -1.797 175.262 177.584 -0.874 0.000 1.075 2 A CA -0.626 50.991 52.037 -0.700 0.000 0.680 2 A CB 1.431 20.240 19.000 -0.319 0.000 1.279 2 A HN 1.039 nan 8.150 nan 0.000 0.411 3 c N 0.251 118.627 118.600 -0.374 0.000 2.898 3 c HA 0.897 5.467 4.570 0.000 0.000 0.304 3 c C -0.353 173.834 174.090 0.162 0.000 1.237 3 c CA -0.624 55.608 56.329 -0.161 0.000 1.529 3 c CB 1.935 44.415 42.510 -0.050 0.000 2.021 3 c HN 1.116 nan 8.230 nan 0.000 0.474 4 K N -0.256 120.286 120.400 0.237 0.000 2.495 4 K HA 0.827 5.147 4.320 0.000 0.000 0.268 4 K C -0.513 176.270 176.600 0.304 0.000 1.008 4 K CA -0.431 56.029 56.287 0.289 0.000 0.882 4 K CB 1.119 33.719 32.500 0.166 0.000 1.443 4 K HN 0.688 nan 8.250 nan 0.000 0.447 5 T N -2.720 112.008 114.554 0.291 0.000 2.884 5 T HA 0.544 4.894 4.350 0.000 0.000 0.277 5 T C 0.887 175.700 174.700 0.189 0.000 0.976 5 T CA -0.361 61.887 62.100 0.247 0.000 0.956 5 T CB 1.439 70.463 68.868 0.259 0.000 1.113 5 T HN 0.662 nan 8.240 nan 0.000 0.554 6 A N 0.084 123.015 122.820 0.186 0.000 2.081 6 A HA 0.237 4.557 4.320 0.000 0.000 0.214 6 A C 2.458 180.086 177.584 0.073 0.000 1.158 6 A CA 1.095 53.196 52.037 0.106 0.000 0.724 6 A CB -1.693 17.402 19.000 0.159 0.000 0.826 6 A HN 1.050 nan 8.150 nan 0.000 0.463 7 N N -0.774 117.990 118.700 0.107 0.000 2.132 7 N HA 0.278 5.018 4.740 0.000 0.000 0.187 7 N C 1.675 177.227 175.510 0.070 0.000 1.038 7 N CA 2.081 55.182 53.050 0.085 0.000 0.846 7 N CB -0.522 38.033 38.487 0.115 0.000 1.012 7 N HN 0.762 nan 8.380 nan 0.000 0.429 8 G N -2.043 106.815 108.800 0.097 0.000 4.234 8 G HA2 0.183 4.143 3.960 0.000 0.000 0.206 8 G HA3 0.183 4.143 3.960 0.000 0.000 0.206 8 G C 0.349 175.306 174.900 0.094 0.000 1.204 8 G CA 0.752 45.896 45.100 0.074 0.000 0.998 8 G HN 0.633 nan 8.290 nan 0.000 0.417 9 T N 1.954 116.583 114.554 0.124 0.000 2.946 9 T HA 0.464 4.814 4.350 0.000 0.000 0.312 9 T C 0.305 175.088 174.700 0.139 0.000 1.066 9 T CA 0.779 62.950 62.100 0.119 0.000 1.138 9 T CB 1.525 70.472 68.868 0.132 0.000 1.014 9 T HN 0.998 nan 8.240 nan 0.000 0.544 10 A N 2.498 125.373 122.820 0.091 0.000 2.380 10 A HA 0.818 5.138 4.320 0.000 0.000 0.315 10 A C -0.521 177.090 177.584 0.045 0.000 1.101 10 A CA -1.008 51.085 52.037 0.094 0.000 0.771 10 A CB 1.088 20.128 19.000 0.065 0.000 1.287 10 A HN 0.834 nan 8.150 nan 0.000 0.436 11 I N 2.187 122.790 120.570 0.054 0.000 2.465 11 I HA 0.440 4.610 4.170 0.000 0.000 0.291 11 I C -2.321 173.825 176.117 0.050 0.000 1.014 11 I CA -2.044 59.251 61.300 -0.008 0.000 1.093 11 I CB 2.627 40.616 38.000 -0.019 0.000 1.267 11 I HN 0.507 nan 8.210 nan 0.000 0.431 12 P HA 0.387 nan 4.420 nan 0.000 0.289 12 P C -0.255 177.014 177.300 -0.051 0.000 1.300 12 P CA -0.705 62.375 63.100 -0.033 0.000 0.828 12 P CB 1.155 32.814 31.700 -0.069 0.000 1.235 13 I N 0.277 120.822 120.570 -0.042 0.000 3.015 13 I HA -0.054 4.116 4.170 0.000 0.000 0.309 13 I C 1.674 177.613 176.117 -0.297 0.000 1.229 13 I CA 2.073 63.338 61.300 -0.059 0.000 1.430 13 I CB -1.116 36.870 38.000 -0.024 0.000 1.347 13 I HN 0.846 nan 8.210 nan 0.000 0.544 14 G N 3.437 111.864 108.800 -0.621 0.000 2.195 14 G HA2 0.056 4.016 3.960 0.000 0.000 0.224 14 G HA3 0.056 4.016 3.960 0.000 0.000 0.224 14 G C 0.508 174.689 174.900 -1.199 0.000 0.990 14 G CA -0.288 43.948 45.100 -1.440 0.000 0.639 14 G HN 1.657 nan 8.290 nan 0.000 0.514 15 G N -1.588 106.554 108.800 -1.096 0.000 2.631 15 G HA2 0.562 4.522 3.960 0.000 0.000 0.504 15 G HA3 0.562 4.522 3.960 0.000 0.000 0.504 15 G C 0.786 175.203 174.900 -0.805 0.000 1.306 15 G CA 0.804 45.062 45.100 -1.402 0.000 0.897 15 G HN 2.644 nan 8.290 nan 0.000 0.520 16 G N -2.043 106.361 108.800 -0.661 0.000 2.334 16 G HA2 0.732 4.692 3.960 0.000 0.000 0.249 16 G HA3 0.732 4.692 3.960 0.000 0.000 0.249 16 G C -0.346 174.315 174.900 -0.398 0.000 1.327 16 G CA 0.850 45.701 45.100 -0.414 0.000 0.979 16 G HN 2.691 nan 8.290 nan 0.000 0.471 17 S N -1.143 114.359 115.700 -0.330 0.000 2.607 17 S HA 1.023 5.493 4.470 0.000 0.000 0.273 17 S C -0.354 174.070 174.600 -0.295 0.000 1.148 17 S CA 0.146 58.139 58.200 -0.345 0.000 0.833 17 S CB 1.678 64.750 63.200 -0.212 0.000 1.130 17 S HN 2.541 nan 8.310 nan 0.000 0.470 18 A N 1.102 123.751 122.820 -0.284 0.000 2.612 18 A HA 0.793 5.113 4.320 0.000 0.000 0.293 18 A C -1.772 175.849 177.584 0.062 0.000 1.075 18 A CA -0.950 51.032 52.037 -0.092 0.000 0.680 18 A CB 1.098 20.052 19.000 -0.077 0.000 1.279 18 A HN 0.669 nan 8.150 nan 0.000 0.411 19 N N 0.238 119.001 118.700 0.106 0.000 2.421 19 N HA 0.560 5.300 4.740 0.000 0.000 0.285 19 N C -0.932 174.605 175.510 0.045 0.000 1.027 19 N CA -0.175 52.909 53.050 0.057 0.000 0.918 19 N CB 1.823 40.255 38.487 -0.091 0.000 1.152 19 N HN 0.415 nan 8.380 nan 0.000 0.485 20 V N 2.432 122.360 119.914 0.024 0.000 2.513 20 V HA 0.446 4.566 4.120 0.000 0.000 0.299 20 V C -0.923 175.102 176.094 -0.115 0.000 1.035 20 V CA -0.762 61.569 62.300 0.051 0.000 0.889 20 V CB 0.730 32.632 31.823 0.131 0.000 0.988 20 V HN 0.467 nan 8.190 nan 0.000 0.440 21 Y N 3.069 123.475 120.300 0.176 0.000 2.341 21 Y HA 0.695 5.245 4.550 0.000 0.000 0.338 21 Y C 0.105 176.063 175.900 0.097 0.000 0.965 21 Y CA -0.969 57.224 58.100 0.154 0.000 1.108 21 Y CB 2.124 40.647 38.460 0.105 0.000 1.180 21 Y HN 0.570 nan 8.280 nan 0.000 0.458 22 V N -0.156 119.883 119.914 0.208 0.000 2.769 22 V HA 0.616 4.736 4.120 0.000 0.000 0.312 22 V C -0.680 175.466 176.094 0.087 0.000 1.061 22 V CA -1.177 61.188 62.300 0.109 0.000 0.931 22 V CB 1.923 33.770 31.823 0.039 0.000 1.010 22 V HN 0.637 nan 8.190 nan 0.000 0.433 23 N N 2.867 121.600 118.700 0.055 0.000 2.472 23 N HA 0.635 5.375 4.740 0.000 0.000 0.277 23 N C -0.698 174.819 175.510 0.012 0.000 1.081 23 N CA -0.122 52.950 53.050 0.037 0.000 0.973 23 N CB 1.267 39.772 38.487 0.030 0.000 1.105 23 N HN 0.724 nan 8.380 nan 0.000 0.470 24 L N 0.780 122.010 121.223 0.011 0.000 2.322 24 L HA 0.652 4.992 4.340 0.000 0.000 0.269 24 L C 0.520 177.392 176.870 0.003 0.000 1.012 24 L CA -1.394 53.440 54.840 -0.011 0.000 0.815 24 L CB 1.360 43.407 42.059 -0.021 0.000 1.295 24 L HN 0.415 nan 8.230 nan 0.000 0.438 25 A N 1.974 124.795 122.820 0.002 0.000 2.492 25 A HA 0.316 4.636 4.320 0.000 0.000 0.254 25 A C -1.853 175.755 177.584 0.039 0.000 1.091 25 A CA -0.897 51.153 52.037 0.022 0.000 0.768 25 A CB -0.059 18.957 19.000 0.028 0.000 1.028 25 A HN 0.578 nan 8.150 nan 0.000 0.498 26 P HA -0.028 nan 4.420 nan 0.000 0.217 26 P C -0.130 177.205 177.300 0.058 0.000 1.150 26 P CA 1.003 64.130 63.100 0.046 0.000 0.832 26 P CB 0.055 31.777 31.700 0.036 0.000 0.787 27 V N -0.743 119.205 119.914 0.056 0.000 2.656 27 V HA 0.520 4.640 4.120 0.000 0.000 0.307 27 V C -0.434 175.702 176.094 0.070 0.000 1.051 27 V CA -0.771 61.565 62.300 0.060 0.000 0.893 27 V CB 2.749 34.598 31.823 0.043 0.000 0.999 27 V HN -0.307 nan 8.190 nan 0.000 0.426 28 V N 3.882 123.845 119.914 0.082 0.000 2.752 28 V HA 0.490 4.610 4.120 0.000 0.000 0.302 28 V C -0.999 175.127 176.094 0.055 0.000 1.133 28 V CA -0.537 61.815 62.300 0.087 0.000 0.919 28 V CB 2.402 34.317 31.823 0.153 0.000 1.026 28 V HN 0.952 nan 8.190 nan 0.000 0.429 29 N N 3.099 121.819 118.700 0.034 0.000 2.509 29 N HA 0.502 5.243 4.740 0.000 0.000 0.287 29 N C -0.175 175.329 175.510 -0.009 0.000 1.121 29 N CA -0.322 52.734 53.050 0.009 0.000 0.977 29 N CB 2.216 40.710 38.487 0.011 0.000 1.167 29 N HN 0.451 nan 8.380 nan 0.000 0.476 30 V N 0.847 120.741 119.914 -0.034 0.000 2.953 30 V HA 0.040 4.160 4.120 0.000 0.000 0.304 30 V C 1.676 177.757 176.094 -0.022 0.000 1.138 30 V CA 1.325 63.595 62.300 -0.050 0.000 1.266 30 V CB 0.144 31.935 31.823 -0.053 0.000 0.923 30 V HN 1.042 nan 8.190 nan 0.000 0.505 31 G N 2.308 111.097 108.800 -0.019 0.000 2.189 31 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 31 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 31 G C 0.262 175.174 174.900 0.019 0.000 0.975 31 G CA 0.760 45.860 45.100 0.000 0.000 0.644 31 G HN 0.783 nan 8.290 nan 0.000 0.537 32 Q N -0.474 119.342 119.800 0.027 0.000 2.169 32 Q HA 0.584 4.924 4.340 0.000 0.000 0.234 32 Q C -0.545 175.507 176.000 0.087 0.000 0.980 32 Q CA -0.843 54.990 55.803 0.051 0.000 0.941 32 Q CB 0.562 29.331 28.738 0.051 0.000 1.199 32 Q HN 0.192 nan 8.270 nan 0.000 0.496 33 N N 1.020 119.784 118.700 0.107 0.000 2.314 33 N HA 0.374 5.114 4.740 0.000 0.000 0.294 33 N C -1.797 173.800 175.510 0.144 0.000 1.029 33 N CA -0.450 52.691 53.050 0.152 0.000 0.845 33 N CB 1.355 39.946 38.487 0.173 0.000 1.321 33 N HN 0.369 nan 8.380 nan 0.000 0.481 34 L N 3.156 124.474 121.223 0.158 0.000 2.282 34 L HA 0.547 4.887 4.340 0.000 0.000 0.288 34 L C -1.066 175.770 176.870 -0.058 0.000 1.033 34 L CA -0.598 54.285 54.840 0.072 0.000 0.807 34 L CB 1.286 43.403 42.059 0.098 0.000 1.209 34 L HN 0.250 nan 8.230 nan 0.000 0.423 35 V N 5.691 125.523 119.914 -0.137 0.000 2.398 35 V HA 0.461 4.582 4.120 0.000 0.000 0.286 35 V C -0.443 175.483 176.094 -0.279 0.000 1.026 35 V CA -0.718 61.373 62.300 -0.347 0.000 0.868 35 V CB 1.670 33.294 31.823 -0.333 0.000 0.982 35 V HN 0.457 nan 8.190 nan 0.000 0.443 36 V N 3.278 122.984 119.914 -0.347 0.000 2.284 36 V HA 0.326 4.446 4.120 0.000 0.000 0.274 36 V C -0.313 175.618 176.094 -0.272 0.000 1.023 36 V CA -0.512 61.636 62.300 -0.255 0.000 0.808 36 V CB 1.259 32.941 31.823 -0.235 0.000 1.035 36 V HN 0.866 nan 8.190 nan 0.000 0.445 37 D N 4.017 124.289 120.400 -0.214 0.000 2.339 37 D HA 0.291 4.931 4.640 0.000 0.000 0.241 37 D C 0.631 176.836 176.300 -0.158 0.000 1.183 37 D CA -0.011 53.875 54.000 -0.190 0.000 0.859 37 D CB 1.517 42.234 40.800 -0.139 0.000 1.067 37 D HN 0.448 nan 8.370 nan 0.000 0.484 38 L N 2.762 123.871 121.223 -0.190 0.000 2.607 38 L HA 0.022 4.362 4.340 0.000 0.000 0.228 38 L C 1.991 178.736 176.870 -0.208 0.000 1.123 38 L CA 0.042 54.778 54.840 -0.174 0.000 0.890 38 L CB 0.049 41.998 42.059 -0.184 0.000 1.103 38 L HN 0.346 nan 8.230 nan 0.000 0.468 39 S N -1.853 113.715 115.700 -0.219 0.000 2.603 39 S HA -0.071 4.399 4.470 0.000 0.000 0.220 39 S C 1.613 176.026 174.600 -0.313 0.000 0.967 39 S CA 0.724 58.759 58.200 -0.275 0.000 0.920 39 S CB -0.406 62.675 63.200 -0.198 0.000 0.773 39 S HN 0.468 nan 8.310 nan 0.000 0.529 40 T N -2.134 112.324 114.554 -0.161 0.000 3.069 40 T HA 0.315 4.665 4.350 0.000 0.000 0.252 40 T C 1.343 176.113 174.700 0.116 0.000 1.053 40 T CA -0.298 61.809 62.100 0.010 0.000 0.964 40 T CB 0.202 69.093 68.868 0.038 0.000 1.005 40 T HN 0.257 nan 8.240 nan 0.000 0.532 41 Q N 0.223 119.995 119.800 -0.047 0.000 2.342 41 Q HA 0.457 4.797 4.340 0.000 0.000 0.261 41 Q C 0.226 176.238 176.000 0.019 0.000 0.841 41 Q CA 0.332 56.176 55.803 0.069 0.000 0.969 41 Q CB 1.402 30.140 28.738 -0.000 0.000 1.136 41 Q HN 0.532 nan 8.270 nan 0.000 0.528 42 I N 0.866 121.245 120.570 -0.318 0.000 2.436 42 I HA 0.418 4.588 4.170 0.000 0.000 0.289 42 I C -1.046 174.771 176.117 -0.501 0.000 1.010 42 I CA -0.633 60.440 61.300 -0.380 0.000 1.098 42 I CB 1.437 39.052 38.000 -0.641 0.000 1.266 42 I HN -0.191 nan 8.210 nan 0.000 0.434 43 F N 4.066 123.964 119.950 -0.086 0.000 2.588 43 F HA 0.709 5.236 4.527 0.000 0.000 0.314 43 F C -0.203 175.548 175.800 -0.081 0.000 1.069 43 F CA -0.585 57.414 58.000 -0.002 0.000 0.931 43 F CB 2.017 41.033 39.000 0.028 0.000 1.260 43 F HN 0.350 nan 8.300 nan 0.000 0.465 44 c N 1.144 119.803 118.600 0.098 0.000 3.173 44 c HA 0.695 5.265 4.570 0.000 0.000 0.310 44 c C -1.201 172.832 174.090 -0.096 0.000 1.306 44 c CA -0.714 55.430 56.329 -0.308 0.000 1.426 44 c CB 2.190 44.242 42.510 -0.764 0.000 1.800 44 c HN 0.960 nan 8.230 nan 0.000 0.470 45 H N 0.339 119.167 119.070 -0.404 0.000 3.016 45 H HA 0.483 5.039 4.556 0.000 0.000 0.362 45 H C -1.652 173.648 175.328 -0.047 0.000 1.233 45 H CA -0.457 55.539 56.048 -0.087 0.000 1.124 45 H CB 1.224 30.964 29.762 -0.036 0.000 1.850 45 H HN 0.588 nan 8.280 nan 0.000 0.549 46 N N 0.778 119.625 118.700 0.244 0.000 2.472 46 N HA 0.038 4.778 4.740 0.000 0.000 0.277 46 N C -0.013 175.645 175.510 0.247 0.000 1.081 46 N CA -0.046 53.146 53.050 0.237 0.000 0.973 46 N CB 0.960 39.588 38.487 0.235 0.000 1.105 46 N HN 0.578 nan 8.380 nan 0.000 0.470 47 D N 1.715 122.231 120.400 0.193 0.000 2.349 47 D HA -0.075 4.565 4.640 0.000 0.000 0.215 47 D C -0.436 175.974 176.300 0.183 0.000 1.016 47 D CA 0.667 54.780 54.000 0.188 0.000 0.870 47 D CB 0.489 41.360 40.800 0.118 0.000 0.917 47 D HN 0.473 nan 8.370 nan 0.000 0.524 48 Y N 0.491 120.795 120.300 0.006 0.000 2.712 48 Y HA 0.224 4.774 4.550 0.000 0.000 0.287 48 Y C -2.155 173.729 175.900 -0.027 0.000 0.944 48 Y CA -2.547 55.529 58.100 -0.040 0.000 1.122 48 Y CB 0.758 39.136 38.460 -0.137 0.000 1.182 48 Y HN -0.169 nan 8.280 nan 0.000 0.632 49 P HA -0.163 nan 4.420 nan 0.000 0.218 49 P C 0.887 178.170 177.300 -0.028 0.000 1.146 49 P CA 1.558 64.689 63.100 0.053 0.000 0.813 49 P CB 0.521 32.275 31.700 0.090 0.000 0.778 50 E N -0.901 119.290 120.200 -0.014 0.000 2.333 50 E HA -0.097 4.253 4.350 0.000 0.000 0.198 50 E C 1.667 178.145 176.600 -0.204 0.000 1.007 50 E CA 1.857 58.224 56.400 -0.056 0.000 0.845 50 E CB -0.633 29.109 29.700 0.070 0.000 0.766 50 E HN 0.444 nan 8.360 nan 0.000 0.507 51 T N -3.790 110.497 114.554 -0.445 0.000 3.073 51 T HA 0.263 4.613 4.350 0.000 0.000 0.264 51 T C 0.445 174.971 174.700 -0.289 0.000 0.893 51 T CA -0.415 61.462 62.100 -0.372 0.000 0.863 51 T CB 0.046 68.639 68.868 -0.459 0.000 1.247 51 T HN -0.078 nan 8.240 nan 0.000 0.546 52 I N 2.124 122.486 120.570 -0.347 0.000 2.498 52 I HA 0.504 4.674 4.170 0.000 0.000 0.301 52 I C -0.422 175.614 176.117 -0.136 0.000 0.984 52 I CA -0.790 60.388 61.300 -0.203 0.000 1.204 52 I CB 2.054 39.905 38.000 -0.250 0.000 1.362 52 I HN 0.029 nan 8.210 nan 0.000 0.471 53 T N 3.970 118.430 114.554 -0.157 0.000 2.792 53 T HA 0.276 4.626 4.350 0.000 0.000 0.280 53 T C -0.785 173.641 174.700 -0.457 0.000 0.990 53 T CA -0.586 61.375 62.100 -0.232 0.000 0.960 53 T CB 0.926 69.668 68.868 -0.210 0.000 0.939 53 T HN 0.389 nan 8.240 nan 0.000 0.439 54 D N 2.415 122.619 120.400 -0.327 0.000 2.168 54 D HA 0.290 4.931 4.640 0.000 0.000 0.246 54 D C -0.741 175.342 176.300 -0.362 0.000 1.050 54 D CA -0.090 53.690 54.000 -0.367 0.000 0.857 54 D CB 1.296 41.995 40.800 -0.169 0.000 1.169 54 D HN 0.510 nan 8.370 nan 0.000 0.453 55 Y N 0.352 120.633 120.300 -0.031 0.000 2.328 55 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 55 Y C 0.161 176.049 175.900 -0.019 0.000 0.966 55 Y CA -1.014 57.102 58.100 0.027 0.000 1.136 55 Y CB 1.609 40.082 38.460 0.022 0.000 1.170 55 Y HN -0.031 nan 8.280 nan 0.000 0.470 56 V N 3.058 123.140 119.914 0.279 0.000 2.495 56 V HA 0.567 4.687 4.120 0.000 0.000 0.298 56 V C -0.084 176.248 176.094 0.397 0.000 1.031 56 V CA -0.695 61.744 62.300 0.233 0.000 0.871 56 V CB 1.859 33.857 31.823 0.292 0.000 0.988 56 V HN 0.896 nan 8.190 nan 0.000 0.432 57 T N 2.113 116.836 114.554 0.283 0.000 2.916 57 T HA 0.735 5.086 4.350 0.000 0.000 0.292 57 T C -0.857 173.914 174.700 0.118 0.000 1.064 57 T CA -0.781 61.438 62.100 0.199 0.000 1.011 57 T CB 1.786 70.700 68.868 0.077 0.000 1.152 57 T HN 0.449 nan 8.240 nan 0.000 0.510 58 L N 2.162 123.227 121.223 -0.264 0.000 2.283 58 L HA 0.411 4.751 4.340 0.000 0.000 0.287 58 L C 1.485 178.303 176.870 -0.086 0.000 1.073 58 L CA 0.003 54.760 54.840 -0.138 0.000 0.822 58 L CB 0.700 42.437 42.059 -0.537 0.000 1.186 58 L HN 0.944 nan 8.230 nan 0.000 0.436 59 Q N 3.854 123.682 119.800 0.047 0.000 2.096 59 Q HA 0.039 4.379 4.340 0.000 0.000 0.197 59 Q C 0.254 176.267 176.000 0.022 0.000 0.964 59 Q CA 0.894 56.714 55.803 0.028 0.000 0.838 59 Q CB 0.418 29.194 28.738 0.063 0.000 0.906 59 Q HN 0.715 nan 8.270 nan 0.000 0.444 60 R N -1.575 118.966 120.500 0.069 0.000 2.629 60 R HA 0.493 4.833 4.340 0.000 0.000 0.266 60 R C -1.704 174.684 176.300 0.147 0.000 1.051 60 R CA -0.188 55.959 56.100 0.078 0.000 0.895 60 R CB 1.806 32.149 30.300 0.072 0.000 1.246 60 R HN 0.150 nan 8.270 nan 0.000 0.459 61 G N 1.008 109.907 108.800 0.165 0.000 2.566 61 G HA2 0.593 4.553 3.960 0.000 0.000 0.311 61 G HA3 0.593 4.553 3.960 0.000 0.000 0.311 61 G C -1.402 173.592 174.900 0.157 0.000 1.322 61 G CA -0.432 44.859 45.100 0.319 0.000 0.969 61 G HN 0.449 nan 8.290 nan 0.000 0.490 62 S N -0.637 115.185 115.700 0.203 0.000 2.549 62 S HA 0.804 5.274 4.470 0.000 0.000 0.280 62 S C -0.101 174.435 174.600 -0.107 0.000 1.109 62 S CA -0.462 57.688 58.200 -0.084 0.000 0.905 62 S CB 1.957 65.156 63.200 -0.002 0.000 1.081 62 S HN 1.220 nan 8.310 nan 0.000 0.477 63 A N 1.947 124.491 122.820 -0.460 0.000 2.312 63 A HA 0.852 5.173 4.320 0.000 0.000 0.326 63 A C -1.558 175.698 177.584 -0.547 0.000 1.172 63 A CA -0.397 51.469 52.037 -0.286 0.000 0.821 63 A CB 0.359 19.171 19.000 -0.313 0.000 1.166 63 A HN 0.728 nan 8.150 nan 0.000 0.493 64 Y N 0.406 120.709 120.300 0.005 0.000 2.576 64 Y HA 0.568 5.118 4.550 0.000 0.000 0.346 64 Y C 1.146 177.051 175.900 0.009 0.000 1.018 64 Y CA 0.214 58.311 58.100 -0.005 0.000 1.050 64 Y CB 1.870 40.314 38.460 -0.026 0.000 1.280 64 Y HN 1.417 nan 8.280 nan 0.000 0.474 65 G N 1.104 110.007 108.800 0.172 0.000 2.614 65 G HA2 -0.334 3.626 3.960 0.000 0.000 0.303 65 G HA3 -0.334 3.626 3.960 0.000 0.000 0.303 65 G C 1.356 176.320 174.900 0.107 0.000 1.270 65 G CA 0.568 45.742 45.100 0.122 0.000 0.988 65 G HN 1.409 nan 8.290 nan 0.000 0.551 66 G N -0.393 108.473 108.800 0.111 0.000 2.475 66 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 66 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 66 G C 1.987 177.012 174.900 0.208 0.000 1.125 66 G CA 3.442 48.634 45.100 0.154 0.000 0.755 66 G HN 1.872 nan 8.290 nan 0.000 0.565 67 V N -0.935 119.033 119.914 0.089 0.000 2.323 67 V HA 0.004 4.124 4.120 0.000 0.000 0.244 67 V C 2.594 178.777 176.094 0.149 0.000 1.041 67 V CA 1.410 63.758 62.300 0.079 0.000 1.025 67 V CB -0.883 30.951 31.823 0.017 0.000 0.656 67 V HN 0.196 nan 8.190 nan 0.000 0.451 68 L N 1.328 122.589 121.223 0.064 0.000 2.042 68 L HA -0.128 4.213 4.340 0.000 0.000 0.210 68 L C 2.558 179.456 176.870 0.047 0.000 1.076 68 L CA 2.539 57.376 54.840 -0.005 0.000 0.749 68 L CB -0.746 41.271 42.059 -0.071 0.000 0.893 68 L HN 0.412 nan 8.230 nan 0.000 0.432 69 S N -0.782 114.972 115.700 0.091 0.000 2.388 69 S HA -0.004 4.466 4.470 0.000 0.000 0.223 69 S C 1.341 175.999 174.600 0.096 0.000 1.034 69 S CA 1.441 59.690 58.200 0.081 0.000 0.963 69 S CB -0.272 62.979 63.200 0.085 0.000 0.827 69 S HN 0.613 nan 8.310 nan 0.000 0.481 70 N N -0.776 118.038 118.700 0.191 0.000 2.197 70 N HA 0.364 5.104 4.740 0.000 0.000 0.228 70 N C -1.122 174.326 175.510 -0.103 0.000 1.212 70 N CA -0.067 53.030 53.050 0.078 0.000 0.883 70 N CB 0.845 39.399 38.487 0.111 0.000 1.107 70 N HN 0.131 nan 8.380 nan 0.000 0.519 71 F N -0.135 119.835 119.950 0.034 0.000 2.626 71 F HA 0.541 5.069 4.527 0.000 0.000 0.311 71 F C -0.098 175.730 175.800 0.046 0.000 1.088 71 F CA -1.044 56.986 58.000 0.050 0.000 0.949 71 F CB 1.964 41.008 39.000 0.074 0.000 1.322 71 F HN -0.292 nan 8.300 nan 0.000 0.461 72 S N 0.497 116.343 115.700 0.244 0.000 2.548 72 S HA 0.959 5.429 4.470 0.000 0.000 0.286 72 S C -0.821 173.919 174.600 0.233 0.000 1.098 72 S CA -0.080 58.224 58.200 0.174 0.000 0.930 72 S CB 1.881 65.135 63.200 0.089 0.000 1.070 72 S HN 1.221 nan 8.310 nan 0.000 0.480 73 G N 1.085 110.024 108.800 0.232 0.000 2.608 73 G HA2 0.692 4.652 3.960 0.000 0.000 0.291 73 G HA3 0.692 4.652 3.960 0.000 0.000 0.291 73 G C -0.895 174.180 174.900 0.291 0.000 1.425 73 G CA -0.139 45.138 45.100 0.296 0.000 0.787 73 G HN 1.230 nan 8.290 nan 0.000 0.484 74 T N -2.828 111.898 114.554 0.286 0.000 2.916 74 T HA 0.762 5.112 4.350 0.000 0.000 0.292 74 T C -1.175 173.688 174.700 0.272 0.000 1.064 74 T CA -0.932 61.322 62.100 0.256 0.000 1.011 74 T CB 1.940 70.888 68.868 0.133 0.000 1.152 74 T HN 1.295 nan 8.240 nan 0.000 0.510 75 V N 0.726 120.795 119.914 0.258 0.000 2.555 75 V HA 0.713 4.833 4.120 0.000 0.000 0.302 75 V C -0.810 175.427 176.094 0.238 0.000 1.038 75 V CA -0.917 61.485 62.300 0.170 0.000 0.887 75 V CB 1.639 33.525 31.823 0.104 0.000 0.991 75 V HN 1.042 nan 8.190 nan 0.000 0.434 76 K N 5.380 125.909 120.400 0.214 0.000 2.339 76 K HA 0.415 4.735 4.320 0.000 0.000 0.264 76 K C -2.038 174.676 176.600 0.190 0.000 0.986 76 K CA -0.628 55.786 56.287 0.212 0.000 0.866 76 K CB 1.196 33.818 32.500 0.203 0.000 1.103 76 K HN 0.721 nan 8.250 nan 0.000 0.441 77 Y N 3.604 123.958 120.300 0.090 0.000 2.376 77 Y HA 0.165 4.716 4.550 0.000 0.000 0.326 77 Y C -0.081 175.838 175.900 0.030 0.000 0.970 77 Y CA -0.300 57.790 58.100 -0.017 0.000 1.248 77 Y CB 1.221 39.651 38.460 -0.049 0.000 1.117 77 Y HN 0.821 nan 8.280 nan 0.000 0.476 78 S N 4.338 119.823 115.700 -0.358 0.000 3.706 78 S HA -0.177 4.293 4.470 0.000 0.000 0.363 78 S C 0.949 175.483 174.600 -0.111 0.000 0.999 78 S CA 1.682 59.698 58.200 -0.306 0.000 1.143 78 S CB -1.737 61.189 63.200 -0.458 0.000 0.902 78 S HN 2.389 nan 8.310 nan 0.000 0.476 79 G N -0.934 107.833 108.800 -0.055 0.000 2.136 79 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 79 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 79 G C -0.013 174.876 174.900 -0.019 0.000 0.989 79 G CA 0.362 45.443 45.100 -0.032 0.000 0.682 79 G HN 1.599 nan 8.290 nan 0.000 0.522 80 S N -0.617 115.101 115.700 0.031 0.000 2.541 80 S HA 0.764 5.234 4.470 0.000 0.000 0.280 80 S C -0.168 174.395 174.600 -0.062 0.000 1.112 80 S CA -0.276 57.903 58.200 -0.035 0.000 0.925 80 S CB 2.135 65.346 63.200 0.018 0.000 1.067 80 S HN 0.518 nan 8.310 nan 0.000 0.479 81 S N 1.780 117.306 115.700 -0.289 0.000 2.475 81 S HA 0.751 5.221 4.470 0.000 0.000 0.298 81 S C -1.386 172.913 174.600 -0.501 0.000 1.119 81 S CA -0.501 57.573 58.200 -0.210 0.000 1.085 81 S CB 0.412 63.519 63.200 -0.155 0.000 1.028 81 S HN 0.584 nan 8.310 nan 0.000 0.489 82 Y N 1.197 121.528 120.300 0.052 0.000 2.605 82 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 82 Y C -2.455 173.495 175.900 0.084 0.000 1.036 82 Y CA -2.592 55.543 58.100 0.058 0.000 1.065 82 Y CB 0.947 39.444 38.460 0.061 0.000 1.288 82 Y HN 0.394 nan 8.280 nan 0.000 0.481 83 P HA 0.110 nan 4.420 nan 0.000 0.274 83 P C -0.934 176.512 177.300 0.244 0.000 1.231 83 P CA 0.089 63.298 63.100 0.181 0.000 0.790 83 P CB 0.916 32.679 31.700 0.104 0.000 0.951 84 F N 3.269 123.263 119.950 0.074 0.000 2.686 84 F HA 0.517 5.044 4.527 0.000 0.000 0.365 84 F C -2.977 172.842 175.800 0.031 0.000 1.196 84 F CA -2.453 55.578 58.000 0.053 0.000 1.198 84 F CB 0.994 40.029 39.000 0.058 0.000 1.454 84 F HN 0.081 nan 8.300 nan 0.000 0.539 85 P HA 0.420 nan 4.420 nan 0.000 0.289 85 P C -0.960 176.240 177.300 -0.167 0.000 1.293 85 P CA -0.474 62.251 63.100 -0.626 0.000 0.897 85 P CB 1.672 33.083 31.700 -0.482 0.000 1.166 86 T N -3.189 111.329 114.554 -0.059 0.000 2.845 86 T HA 0.336 4.686 4.350 0.000 0.000 0.288 86 T C 0.943 175.644 174.700 0.001 0.000 0.980 86 T CA -0.149 61.969 62.100 0.030 0.000 1.071 86 T CB 0.508 69.409 68.868 0.055 0.000 0.941 86 T HN 0.463 nan 8.240 nan 0.000 0.487 87 T N -0.965 113.603 114.554 0.024 0.000 3.060 87 T HA 0.337 4.687 4.350 0.000 0.000 0.249 87 T C 0.692 175.401 174.700 0.015 0.000 1.079 87 T CA 0.218 62.327 62.100 0.015 0.000 1.013 87 T CB -0.328 68.558 68.868 0.029 0.000 0.975 87 T HN 1.061 nan 8.240 nan 0.000 0.518 88 S N -0.406 115.299 115.700 0.008 0.000 2.588 88 S HA 0.505 4.975 4.470 0.000 0.000 0.269 88 S C -1.091 173.474 174.600 -0.059 0.000 1.157 88 S CA -1.102 57.092 58.200 -0.009 0.000 0.824 88 S CB 1.840 65.050 63.200 0.018 0.000 1.126 88 S HN 0.411 nan 8.310 nan 0.000 0.464 89 E N 0.770 120.937 120.200 -0.055 0.000 2.390 89 E HA 0.465 4.815 4.350 0.000 0.000 0.261 89 E C 0.489 177.001 176.600 -0.147 0.000 1.076 89 E CA -0.302 56.047 56.400 -0.086 0.000 0.905 89 E CB 0.777 30.453 29.700 -0.040 0.000 0.984 89 E HN 0.793 nan 8.360 nan 0.000 0.427 90 T N 1.067 115.487 114.554 -0.224 0.000 2.849 90 T HA 0.505 4.855 4.350 0.000 0.000 0.276 90 T C -2.240 172.433 174.700 -0.044 0.000 0.971 90 T CA -1.601 60.339 62.100 -0.267 0.000 0.949 90 T CB 0.974 69.591 68.868 -0.419 0.000 1.093 90 T HN 0.299 nan 8.240 nan 0.000 0.545 91 P HA 0.340 nan 4.420 nan 0.000 0.273 91 P C -0.367 177.040 177.300 0.178 0.000 1.250 91 P CA -0.653 62.513 63.100 0.109 0.000 0.793 91 P CB 0.402 32.189 31.700 0.146 0.000 1.011 92 R N 0.029 120.609 120.500 0.134 0.000 2.404 92 R HA 0.489 4.829 4.340 0.000 0.000 0.291 92 R C -0.694 175.736 176.300 0.216 0.000 1.025 92 R CA -0.847 55.368 56.100 0.192 0.000 0.991 92 R CB 0.770 31.123 30.300 0.088 0.000 1.053 92 R HN 0.221 nan 8.270 nan 0.000 0.479 93 V N 2.995 123.086 119.914 0.294 0.000 2.612 93 V HA 0.263 4.383 4.120 0.000 0.000 0.301 93 V C -0.006 176.238 176.094 0.250 0.000 1.046 93 V CA -0.746 61.664 62.300 0.183 0.000 0.946 93 V CB 2.074 33.968 31.823 0.119 0.000 1.003 93 V HN 0.428 nan 8.190 nan 0.000 0.459 94 V N 4.422 124.399 119.914 0.105 0.000 2.427 94 V HA 0.424 4.544 4.120 0.000 0.000 0.286 94 V C -1.081 174.979 176.094 -0.056 0.000 1.034 94 V CA -0.404 61.969 62.300 0.122 0.000 0.893 94 V CB 1.400 33.285 31.823 0.102 0.000 0.982 94 V HN 0.748 nan 8.190 nan 0.000 0.452 95 Y N 4.476 124.812 120.300 0.060 0.000 2.328 95 Y HA 0.408 4.958 4.550 0.000 0.000 0.333 95 Y C 0.539 176.475 175.900 0.059 0.000 0.958 95 Y CA -0.705 57.458 58.100 0.104 0.000 1.167 95 Y CB 1.413 40.008 38.460 0.225 0.000 1.151 95 Y HN 0.805 nan 8.280 nan 0.000 0.470 96 N N 0.163 118.949 118.700 0.143 0.000 2.536 96 N HA 0.209 4.949 4.740 0.000 0.000 0.286 96 N C -0.980 174.590 175.510 0.100 0.000 1.577 96 N CA -0.367 52.739 53.050 0.093 0.000 0.883 96 N CB 1.144 39.653 38.487 0.036 0.000 1.390 96 N HN 0.256 nan 8.380 nan 0.000 0.491 97 S N -0.406 115.387 115.700 0.156 0.000 2.569 97 S HA 0.454 4.925 4.470 0.000 0.000 0.280 97 S C 0.091 174.798 174.600 0.178 0.000 1.111 97 S CA -0.738 57.544 58.200 0.136 0.000 0.887 97 S CB 1.791 65.061 63.200 0.115 0.000 1.095 97 S HN 0.304 nan 8.310 nan 0.000 0.476 98 R N 1.105 121.682 120.500 0.127 0.000 2.317 98 R HA 0.180 4.520 4.340 0.000 0.000 0.208 98 R C -0.179 176.134 176.300 0.021 0.000 0.914 98 R CA 0.362 56.528 56.100 0.111 0.000 1.060 98 R CB -0.024 30.312 30.300 0.059 0.000 1.015 98 R HN 0.577 nan 8.270 nan 0.000 0.498 99 T N 1.341 115.930 114.554 0.058 0.000 2.817 99 T HA 0.095 4.445 4.350 0.000 0.000 0.293 99 T C -0.633 174.133 174.700 0.110 0.000 0.964 99 T CA -0.467 61.651 62.100 0.030 0.000 1.085 99 T CB 1.261 70.150 68.868 0.036 0.000 0.921 99 T HN 0.053 nan 8.240 nan 0.000 0.502 100 D N 2.971 123.416 120.400 0.076 0.000 2.493 100 D HA 0.167 4.808 4.640 0.000 0.000 0.240 100 D C 0.154 176.628 176.300 0.291 0.000 1.142 100 D CA 0.555 54.671 54.000 0.193 0.000 0.872 100 D CB 0.724 41.588 40.800 0.106 0.000 1.173 100 D HN 0.242 nan 8.370 nan 0.000 0.467 101 K N 2.050 122.692 120.400 0.405 0.000 2.385 101 K HA 0.486 4.806 4.320 0.000 0.000 0.248 101 K C -2.597 174.229 176.600 0.376 0.000 0.955 101 K CA -1.877 54.644 56.287 0.389 0.000 0.816 101 K CB 1.915 34.578 32.500 0.271 0.000 1.250 101 K HN 0.037 nan 8.250 nan 0.000 0.434 102 P HA -0.001 nan 4.420 nan 0.000 0.269 102 P C -1.116 176.242 177.300 0.097 0.000 1.215 102 P CA -0.217 62.753 63.100 -0.216 0.000 0.780 102 P CB 0.333 31.899 31.700 -0.223 0.000 0.898 103 W N 6.314 127.492 121.300 -0.203 0.000 2.367 103 W HA 0.311 4.971 4.660 0.000 0.000 0.329 103 W C -2.091 174.385 176.519 -0.072 0.000 1.066 103 W CA -2.969 54.365 57.345 -0.019 0.000 1.435 103 W CB 0.064 29.462 29.460 -0.104 0.000 1.296 103 W HN 0.281 nan 8.180 nan 0.000 0.401 104 P HA 0.035 nan 4.420 nan 0.000 0.241 104 P C -0.823 176.265 177.300 -0.354 0.000 1.760 104 P CA 0.442 63.383 63.100 -0.266 0.000 1.081 104 P CB 0.055 31.585 31.700 -0.284 0.000 1.975 105 V N 1.918 121.592 119.914 -0.400 0.000 2.588 105 V HA 0.797 4.917 4.120 0.000 0.000 0.304 105 V C -0.022 175.891 176.094 -0.302 0.000 1.042 105 V CA -0.836 61.216 62.300 -0.412 0.000 0.877 105 V CB 1.983 33.258 31.823 -0.913 0.000 0.996 105 V HN 0.455 nan 8.190 nan 0.000 0.425 106 A N 5.275 127.970 122.820 -0.209 0.000 2.455 106 A HA 0.870 5.191 4.320 0.000 0.000 0.300 106 A C -1.297 176.142 177.584 -0.241 0.000 1.040 106 A CA -0.527 51.370 52.037 -0.233 0.000 0.697 106 A CB 1.376 20.270 19.000 -0.177 0.000 1.265 106 A HN 0.747 nan 8.150 nan 0.000 0.407 107 L N 1.602 122.592 121.223 -0.388 0.000 2.309 107 L HA 0.502 4.842 4.340 0.000 0.000 0.282 107 L C -1.296 175.334 176.870 -0.400 0.000 1.036 107 L CA -0.517 54.090 54.840 -0.388 0.000 0.806 107 L CB 1.213 42.954 42.059 -0.529 0.000 1.220 107 L HN 0.750 nan 8.230 nan 0.000 0.429 108 Y N 3.800 124.050 120.300 -0.084 0.000 2.363 108 Y HA 0.551 5.101 4.550 0.000 0.000 0.325 108 Y C -0.412 175.530 175.900 0.071 0.000 0.984 108 Y CA -0.503 57.595 58.100 -0.003 0.000 1.248 108 Y CB 1.432 39.899 38.460 0.012 0.000 1.116 108 Y HN 0.323 nan 8.280 nan 0.000 0.470 109 L N 2.488 123.831 121.223 0.201 0.000 2.362 109 L HA 0.836 5.176 4.340 0.000 0.000 0.271 109 L C -0.180 176.934 176.870 0.406 0.000 1.002 109 L CA -0.835 54.187 54.840 0.304 0.000 0.818 109 L CB 2.388 44.563 42.059 0.193 0.000 1.298 109 L HN 0.396 nan 8.230 nan 0.000 0.420 110 T N 1.748 116.546 114.554 0.405 0.000 2.916 110 T HA 0.546 4.897 4.350 0.000 0.000 0.298 110 T C -2.785 171.898 174.700 -0.028 0.000 1.031 110 T CA -1.618 60.610 62.100 0.213 0.000 0.993 110 T CB 2.161 71.100 68.868 0.118 0.000 1.045 110 T HN 0.232 nan 8.240 nan 0.000 0.454 111 P HA 0.180 nan 4.420 nan 0.000 0.268 111 P C -0.207 176.910 177.300 -0.305 0.000 1.205 111 P CA -0.467 62.231 63.100 -0.670 0.000 0.771 111 P CB 0.333 31.714 31.700 -0.532 0.000 0.858 112 V N 0.413 120.161 119.914 -0.277 0.000 3.185 112 V HA 0.115 4.235 4.120 0.000 0.000 0.305 112 V C 1.594 177.617 176.094 -0.117 0.000 1.090 112 V CA 0.560 62.779 62.300 -0.135 0.000 1.107 112 V CB 0.160 31.930 31.823 -0.089 0.000 1.061 112 V HN 0.684 nan 8.190 nan 0.000 0.480 113 S N 1.691 117.348 115.700 -0.072 0.000 2.374 113 S HA -0.204 4.266 4.470 0.000 0.000 0.227 113 S C 1.551 176.119 174.600 -0.053 0.000 1.037 113 S CA 1.650 59.817 58.200 -0.055 0.000 1.024 113 S CB -1.238 61.940 63.200 -0.036 0.000 0.861 113 S HN 1.433 nan 8.310 nan 0.000 0.456 114 S N 1.581 117.251 115.700 -0.050 0.000 2.701 114 S HA 0.639 5.109 4.470 0.000 0.000 0.220 114 S C 0.494 175.068 174.600 -0.043 0.000 0.954 114 S CA -0.103 58.075 58.200 -0.037 0.000 0.936 114 S CB -0.413 62.772 63.200 -0.026 0.000 0.777 114 S HN 0.799 nan 8.310 nan 0.000 0.518 115 A N 0.789 123.568 122.820 -0.070 0.000 2.303 115 A HA 0.856 5.176 4.320 0.000 0.000 0.317 115 A C 0.444 177.993 177.584 -0.058 0.000 1.149 115 A CA -0.180 51.809 52.037 -0.080 0.000 0.822 115 A CB 0.886 19.785 19.000 -0.168 0.000 1.131 115 A HN 0.734 nan 8.150 nan 0.000 0.493 116 G N -1.007 107.774 108.800 -0.031 0.000 2.489 116 G HA2 0.707 4.667 3.960 0.000 0.000 0.291 116 G HA3 0.707 4.667 3.960 0.000 0.000 0.291 116 G C 0.081 174.987 174.900 0.010 0.000 1.487 116 G CA 0.557 45.650 45.100 -0.012 0.000 0.795 116 G HN 2.476 nan 8.290 nan 0.000 0.513 117 G N -1.479 107.332 108.800 0.019 0.000 2.525 117 G HA2 0.095 4.055 3.960 0.000 0.000 0.248 117 G HA3 0.095 4.055 3.960 0.000 0.000 0.248 117 G C -0.031 174.898 174.900 0.049 0.000 1.238 117 G CA 0.110 45.228 45.100 0.031 0.000 0.926 117 G HN 1.742 nan 8.290 nan 0.000 0.574 118 V N 2.048 121.996 119.914 0.056 0.000 2.405 118 V HA 0.472 4.592 4.120 0.000 0.000 0.264 118 V C 1.534 177.689 176.094 0.101 0.000 1.048 118 V CA 1.289 63.634 62.300 0.075 0.000 0.966 118 V CB 0.494 32.356 31.823 0.065 0.000 1.015 118 V HN 1.654 nan 8.190 nan 0.000 0.477 119 A N 6.639 129.548 122.820 0.149 0.000 1.997 119 A HA 0.384 4.704 4.320 0.000 0.000 0.212 119 A C 0.791 178.525 177.584 0.250 0.000 1.178 119 A CA 0.633 52.810 52.037 0.233 0.000 0.698 119 A CB 0.225 19.445 19.000 0.366 0.000 0.842 119 A HN 0.616 nan 8.150 nan 0.000 0.458 120 I N -0.063 120.614 120.570 0.177 0.000 2.498 120 I HA 0.305 4.476 4.170 0.000 0.000 0.290 120 I C -0.517 175.651 176.117 0.084 0.000 1.032 120 I CA -0.605 60.754 61.300 0.099 0.000 1.073 120 I CB 2.000 40.009 38.000 0.015 0.000 1.251 120 I HN 0.068 nan 8.210 nan 0.000 0.426 121 K N 4.338 124.787 120.400 0.082 0.000 2.130 121 K HA 0.676 4.996 4.320 0.000 0.000 0.268 121 K C -0.132 176.519 176.600 0.086 0.000 0.983 121 K CA -0.446 55.889 56.287 0.079 0.000 0.893 121 K CB 1.724 34.271 32.500 0.078 0.000 1.066 121 K HN 0.771 nan 8.250 nan 0.000 0.450 122 A N 2.175 125.043 122.820 0.079 0.000 2.546 122 A HA 0.345 4.665 4.320 0.000 0.000 0.243 122 A C 1.048 178.697 177.584 0.109 0.000 1.063 122 A CA 0.943 53.032 52.037 0.087 0.000 0.757 122 A CB -0.642 18.397 19.000 0.065 0.000 0.991 122 A HN 1.116 nan 8.150 nan 0.000 0.503 123 G N 1.395 110.286 108.800 0.153 0.000 2.141 123 G HA2 -0.113 3.847 3.960 0.000 0.000 0.242 123 G HA3 -0.113 3.847 3.960 0.000 0.000 0.242 123 G C 0.370 175.436 174.900 0.276 0.000 0.982 123 G CA 0.768 45.981 45.100 0.189 0.000 0.662 123 G HN 2.149 nan 8.290 nan 0.000 0.527 124 S N -0.860 114.998 115.700 0.263 0.000 2.638 124 S HA 0.782 5.252 4.470 0.000 0.000 0.298 124 S C -0.143 174.556 174.600 0.166 0.000 1.111 124 S CA -0.866 57.478 58.200 0.240 0.000 1.027 124 S CB 2.488 65.770 63.200 0.136 0.000 1.064 124 S HN 1.317 nan 8.310 nan 0.000 0.525 125 L N 2.623 123.841 121.223 -0.008 0.000 2.369 125 L HA 0.410 4.751 4.340 0.000 0.000 0.279 125 L C 0.609 177.400 176.870 -0.130 0.000 1.108 125 L CA -0.124 54.476 54.840 -0.400 0.000 0.852 125 L CB -0.106 41.697 42.059 -0.427 0.000 1.169 125 L HN 0.846 nan 8.230 nan 0.000 0.452 126 I N 2.360 122.856 120.570 -0.123 0.000 3.708 126 I HA 0.640 4.810 4.170 0.000 0.000 0.302 126 I C 0.600 176.817 176.117 0.167 0.000 1.255 126 I CA 0.283 61.604 61.300 0.034 0.000 1.362 126 I CB 0.121 38.111 38.000 -0.018 0.000 1.100 126 I HN 0.608 nan 8.210 nan 0.000 0.434 127 A N 0.526 123.426 122.820 0.132 0.000 2.608 127 A HA 0.748 5.069 4.320 0.000 0.000 0.292 127 A C -1.406 176.304 177.584 0.210 0.000 1.066 127 A CA -0.443 51.783 52.037 0.315 0.000 0.676 127 A CB 1.768 20.940 19.000 0.287 0.000 1.277 127 A HN -0.060 nan 8.150 nan 0.000 0.413 128 V N 1.509 121.635 119.914 0.352 0.000 2.443 128 V HA 0.488 4.609 4.120 0.000 0.000 0.293 128 V C -0.764 175.510 176.094 0.299 0.000 1.021 128 V CA -0.196 62.252 62.300 0.246 0.000 0.848 128 V CB 1.191 33.142 31.823 0.213 0.000 0.998 128 V HN 0.686 nan 8.190 nan 0.000 0.424 129 L N 5.944 127.362 121.223 0.324 0.000 2.313 129 L HA 0.622 4.962 4.340 0.000 0.000 0.283 129 L C -0.534 176.605 176.870 0.448 0.000 1.013 129 L CA -0.438 54.645 54.840 0.405 0.000 0.816 129 L CB 1.869 44.219 42.059 0.485 0.000 1.236 129 L HN 0.465 nan 8.230 nan 0.000 0.419 130 I N 4.780 125.561 120.570 0.352 0.000 2.307 130 I HA 0.280 4.450 4.170 0.000 0.000 0.289 130 I C -0.224 176.074 176.117 0.301 0.000 1.021 130 I CA -0.412 61.046 61.300 0.263 0.000 1.224 130 I CB 1.672 39.766 38.000 0.157 0.000 1.376 130 I HN 0.485 nan 8.210 nan 0.000 0.470 131 L N 7.531 128.906 121.223 0.253 0.000 2.290 131 L HA 0.438 4.778 4.340 0.000 0.000 0.284 131 L C -0.085 176.894 176.870 0.181 0.000 1.078 131 L CA -0.267 54.653 54.840 0.133 0.000 0.815 131 L CB 0.608 42.464 42.059 -0.339 0.000 1.162 131 L HN 0.635 nan 8.230 nan 0.000 0.435 132 R N 5.119 125.712 120.500 0.156 0.000 2.439 132 R HA 0.329 4.669 4.340 0.000 0.000 0.310 132 R C -1.240 175.096 176.300 0.060 0.000 0.955 132 R CA -0.589 55.592 56.100 0.134 0.000 0.853 132 R CB 1.394 31.754 30.300 0.101 0.000 1.171 132 R HN 0.674 nan 8.270 nan 0.000 0.449 133 Q N 3.326 123.152 119.800 0.042 0.000 2.333 133 Q HA 0.368 4.708 4.340 0.000 0.000 0.267 133 Q C -1.308 174.646 176.000 -0.078 0.000 1.012 133 Q CA -0.329 55.379 55.803 -0.157 0.000 0.824 133 Q CB 2.082 30.585 28.738 -0.392 0.000 1.290 133 Q HN 0.882 nan 8.270 nan 0.000 0.449 134 T N 0.788 115.307 114.554 -0.059 0.000 2.716 134 T HA 0.749 5.099 4.350 0.000 0.000 0.286 134 T C -0.621 174.081 174.700 0.002 0.000 1.052 134 T CA -0.776 61.322 62.100 -0.003 0.000 1.024 134 T CB 1.451 70.372 68.868 0.088 0.000 1.349 134 T HN 0.773 nan 8.240 nan 0.000 0.525 135 N N -1.017 117.719 118.700 0.059 0.000 3.106 135 N HA 0.300 5.040 4.740 0.000 0.000 0.253 135 N C -1.060 174.512 175.510 0.103 0.000 1.506 135 N CA -0.888 52.118 53.050 -0.073 0.000 0.876 135 N CB 0.167 38.620 38.487 -0.056 0.000 1.452 135 N HN 0.639 nan 8.380 nan 0.000 0.542 136 N N -1.265 117.463 118.700 0.046 0.000 2.327 136 N HA 0.089 4.829 4.740 0.000 0.000 0.231 136 N C -0.386 175.217 175.510 0.155 0.000 1.130 136 N CA -0.217 52.924 53.050 0.151 0.000 0.845 136 N CB -0.346 38.231 38.487 0.150 0.000 1.073 136 N HN 0.628 nan 8.380 nan 0.000 0.496 137 Y N 0.806 121.107 120.300 0.002 0.000 2.664 137 Y HA 0.251 4.801 4.550 0.000 0.000 0.278 137 Y C -0.249 175.661 175.900 0.018 0.000 1.130 137 Y CA 0.243 58.348 58.100 0.008 0.000 1.260 137 Y CB 0.476 38.945 38.460 0.015 0.000 1.369 137 Y HN 0.219 nan 8.280 nan 0.000 0.499 138 N N -1.754 116.989 118.700 0.071 0.000 3.449 138 N HA 0.133 4.874 4.740 0.000 0.000 0.312 138 N C -0.590 174.922 175.510 0.003 0.000 1.582 138 N CA -0.038 52.997 53.050 -0.024 0.000 0.850 138 N CB 0.333 38.822 38.487 0.004 0.000 1.822 138 N HN -0.119 nan 8.380 nan 0.000 0.577 139 S N -1.916 113.769 115.700 -0.025 0.000 2.618 139 S HA 0.225 4.695 4.470 0.000 0.000 0.242 139 S C -0.699 173.838 174.600 -0.105 0.000 0.972 139 S CA -0.523 57.650 58.200 -0.046 0.000 1.004 139 S CB -1.000 62.176 63.200 -0.040 0.000 0.778 139 S HN 0.437 nan 8.310 nan 0.000 0.459 140 D N 2.732 123.047 120.400 -0.142 0.000 2.424 140 D HA 0.388 5.029 4.640 0.000 0.000 0.244 140 D C -0.592 175.405 176.300 -0.505 0.000 1.134 140 D CA 0.768 54.527 54.000 -0.401 0.000 0.881 140 D CB 0.866 41.474 40.800 -0.320 0.000 1.191 140 D HN 0.333 nan 8.370 nan 0.000 0.445 141 D N 2.569 122.521 120.400 -0.747 0.000 2.375 141 D HA 0.212 4.852 4.640 0.000 0.000 0.241 141 D C -1.439 174.648 176.300 -0.355 0.000 1.361 141 D CA -0.409 53.345 54.000 -0.410 0.000 0.995 141 D CB -0.166 40.526 40.800 -0.181 0.000 1.312 141 D HN 0.153 nan 8.370 nan 0.000 0.576 142 F N 0.796 120.771 119.950 0.042 0.000 2.575 142 F HA 0.522 5.049 4.527 0.000 0.000 0.330 142 F C 0.621 176.452 175.800 0.052 0.000 1.056 142 F CA -0.960 57.053 58.000 0.022 0.000 0.964 142 F CB 1.905 40.933 39.000 0.046 0.000 1.258 142 F HN -0.064 nan 8.300 nan 0.000 0.484 143 Q N 1.585 121.479 119.800 0.157 0.000 2.330 143 Q HA 0.434 4.774 4.340 0.000 0.000 0.269 143 Q C -1.762 174.151 176.000 -0.145 0.000 1.022 143 Q CA -0.720 55.131 55.803 0.079 0.000 0.796 143 Q CB 2.673 31.422 28.738 0.018 0.000 1.271 143 Q HN 0.429 nan 8.270 nan 0.000 0.450 144 F N 1.367 121.257 119.950 -0.099 0.000 2.426 144 F HA 0.388 4.915 4.527 0.000 0.000 0.348 144 F C -0.191 175.342 175.800 -0.444 0.000 1.124 144 F CA -0.860 56.959 58.000 -0.302 0.000 1.008 144 F CB 1.446 40.306 39.000 -0.234 0.000 1.139 144 F HN 0.174 nan 8.300 nan 0.000 0.452 145 V N 3.025 122.681 119.914 -0.430 0.000 2.398 145 V HA 0.311 4.431 4.120 0.000 0.000 0.286 145 V C -1.124 174.705 176.094 -0.443 0.000 1.026 145 V CA -1.025 61.096 62.300 -0.298 0.000 0.868 145 V CB 1.191 32.919 31.823 -0.159 0.000 0.982 145 V HN 0.672 nan 8.190 nan 0.000 0.443 146 W N 3.846 125.178 121.300 0.054 0.000 2.411 146 W HA 0.511 5.172 4.660 0.000 0.000 0.317 146 W C 0.085 176.622 176.519 0.030 0.000 1.030 146 W CA -0.539 56.838 57.345 0.054 0.000 1.239 146 W CB 1.069 30.594 29.460 0.107 0.000 1.304 146 W HN 0.437 nan 8.180 nan 0.000 0.437 147 N N 4.827 123.624 118.700 0.162 0.000 2.437 147 N HA 0.316 5.056 4.740 0.000 0.000 0.259 147 N C -0.757 174.702 175.510 -0.084 0.000 0.983 147 N CA -0.446 52.598 53.050 -0.011 0.000 0.937 147 N CB 1.713 40.182 38.487 -0.030 0.000 1.122 147 N HN 0.181 nan 8.380 nan 0.000 0.499 148 I N 2.770 123.226 120.570 -0.190 0.000 2.331 148 I HA 0.336 4.506 4.170 0.000 0.000 0.292 148 I C -0.129 175.758 176.117 -0.383 0.000 0.998 148 I CA -0.494 60.710 61.300 -0.159 0.000 1.267 148 I CB -0.217 37.752 38.000 -0.051 0.000 1.386 148 I HN 0.343 nan 8.210 nan 0.000 0.476 149 Y N 3.104 123.328 120.300 -0.126 0.000 2.562 149 Y HA 0.683 5.233 4.550 0.000 0.000 0.343 149 Y C 0.395 176.328 175.900 0.055 0.000 1.025 149 Y CA -0.963 57.106 58.100 -0.052 0.000 1.082 149 Y CB 2.001 40.384 38.460 -0.128 0.000 1.264 149 Y HN 0.635 nan 8.280 nan 0.000 0.478 150 A N 1.422 124.399 122.820 0.262 0.000 2.290 150 A HA 0.372 4.692 4.320 0.000 0.000 0.310 150 A C 0.209 177.911 177.584 0.198 0.000 1.202 150 A CA -0.594 51.546 52.037 0.171 0.000 0.837 150 A CB 0.365 19.429 19.000 0.108 0.000 1.139 150 A HN 0.873 nan 8.150 nan 0.000 0.509 151 N N 0.771 119.562 118.700 0.152 0.000 2.415 151 N HA -0.014 4.726 4.740 0.000 0.000 0.176 151 N C 0.160 175.716 175.510 0.078 0.000 1.042 151 N CA 0.987 54.109 53.050 0.120 0.000 0.902 151 N CB 0.004 38.549 38.487 0.098 0.000 0.986 151 N HN 0.904 nan 8.380 nan 0.000 0.447 152 N N -1.361 117.382 118.700 0.071 0.000 3.479 152 N HA 0.241 4.981 4.740 0.000 0.000 0.336 152 N C -1.528 174.016 175.510 0.058 0.000 1.623 152 N CA -0.602 52.481 53.050 0.056 0.000 0.759 152 N CB 0.441 38.953 38.487 0.043 0.000 2.016 152 N HN -0.340 nan 8.380 nan 0.000 0.637 153 D N -0.512 119.920 120.400 0.053 0.000 2.256 153 D HA 0.500 5.140 4.640 0.000 0.000 0.246 153 D C -0.958 175.378 176.300 0.061 0.000 1.042 153 D CA -0.272 53.764 54.000 0.059 0.000 0.841 153 D CB 2.055 42.888 40.800 0.055 0.000 1.223 153 D HN 0.288 nan 8.370 nan 0.000 0.470 154 V N 2.750 122.709 119.914 0.075 0.000 2.398 154 V HA 0.378 4.498 4.120 0.000 0.000 0.286 154 V C 0.173 176.340 176.094 0.121 0.000 1.026 154 V CA -0.714 61.644 62.300 0.097 0.000 0.868 154 V CB 1.850 33.737 31.823 0.108 0.000 0.982 154 V HN 0.260 nan 8.190 nan 0.000 0.443 155 V N 5.476 125.452 119.914 0.102 0.000 2.513 155 V HA 0.494 4.614 4.120 0.000 0.000 0.299 155 V C -0.309 175.835 176.094 0.084 0.000 1.035 155 V CA -0.532 61.819 62.300 0.085 0.000 0.889 155 V CB 2.164 34.022 31.823 0.058 0.000 0.988 155 V HN 0.622 nan 8.190 nan 0.000 0.440 156 V N 6.739 126.690 119.914 0.062 0.000 2.326 156 V HA 0.390 4.510 4.120 0.000 0.000 0.281 156 V C -2.336 173.766 176.094 0.012 0.000 1.015 156 V CA -1.792 60.524 62.300 0.027 0.000 0.823 156 V CB 1.422 33.232 31.823 -0.022 0.000 1.009 156 V HN 0.744 nan 8.190 nan 0.000 0.436 157 P HA 0.458 nan 4.420 nan 0.000 0.276 157 P C -0.114 177.187 177.300 0.001 0.000 1.244 157 P CA 0.020 63.127 63.100 0.011 0.000 0.801 157 P CB 0.992 32.701 31.700 0.014 0.000 1.006 158 T N 0.000 114.555 114.554 0.002 0.000 3.816 158 T HA 0.000 4.350 4.350 0.000 0.000 0.228 158 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 158 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658